Dawid Jagiela [Thu, 10 May 2012 14:09:59 +0000 (16:09 +0200)]
- added UNRES Multichain examples
- CMake for src_MIN
- junkfiles cleanup
Dawid Jagiela [Thu, 10 May 2012 11:45:30 +0000 (13:45 +0200)]
added 32/64-bit architecture detection
Dawid Jagiela [Thu, 10 May 2012 10:02:22 +0000 (12:02 +0200)]
deleted: source/unres/src_MD-M/xdrf_em64/libxdrf.m4~
Adam Liwo [Thu, 10 May 2012 05:30:53 +0000 (01:30 -0400)]
5/10/2012 by Adam
1. Added C-shell scripts for the GAB and E0LL2Y force field
2. Added examples for multichain calculations
Dawid Jagiela [Wed, 9 May 2012 21:20:38 +0000 (23:20 +0200)]
src_MD-M CMake build files + junkfiles cleanup
Cezary Czaplewski [Wed, 9 May 2012 12:21:21 +0000 (14:21 +0200)]
compilation of DFA/CSA code
Cezary Czaplewski [Wed, 9 May 2012 12:05:03 +0000 (14:05 +0200)]
Merge branch 'devel' of mmka:unres into devel
Cezary Czaplewski [Wed, 9 May 2012 12:02:13 +0000 (14:02 +0200)]
DFA is switched off by default
Dawid Jagiela [Tue, 8 May 2012 14:14:27 +0000 (16:14 +0200)]
deleted: CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 13:24:07 +0000 (15:24 +0200)]
fixed test_single_ala.sh to run binary from current build dir
Dawid Jagiela [Tue, 8 May 2012 13:20:18 +0000 (15:20 +0200)]
fixed "rm tmptmp" of notexisting file in compinfo.c
Dawid Jagiela [Tue, 8 May 2012 13:08:21 +0000 (15:08 +0200)]
fixed drop side on CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 11:53:44 +0000 (13:53 +0200)]
gfortran 4.5.2 (f95) compile definitions fix
Dawid Jagiela [Mon, 7 May 2012 13:41:42 +0000 (15:41 +0200)]
new gfortran fix
Dawid Jagiela [Mon, 7 May 2012 12:47:56 +0000 (14:47 +0200)]
fixed ctest/cmake files for src_MD build
Dawid Jagiela [Mon, 23 Apr 2012 11:41:40 +0000 (13:41 +0200)]
Added test MPI preprocessor compile definitions
Dawid Jagiela [Thu, 19 Apr 2012 22:54:26 +0000 (00:54 +0200)]
Revert "Revert "CMake file for xdrf library""
This reverts commit
4dd6545a13d055f8b951dd893270dc722212dd60.
Dawid Jagiela [Thu, 19 Apr 2012 22:52:59 +0000 (00:52 +0200)]
Revert "CMake file for xdrf library"
This reverts commit
154f05b81b221aecfb80de0cc515c23b65909c85.
Dawid Jagiela [Thu, 19 Apr 2012 22:49:41 +0000 (00:49 +0200)]
CMake file for xdrf library
Dawid Jagiela [Thu, 19 Apr 2012 14:25:10 +0000 (16:25 +0200)]
CMake project files added
Dawid Jagieła [Tue, 17 Apr 2012 12:50:54 +0000 (14:50 +0200)]
minor changes in Changelog
Dawid Jagieła [Tue, 17 Apr 2012 12:41:37 +0000 (14:41 +0200)]
Changelog entry time format changed to YYYY-MM-DD
Cezary Czaplewski [Wed, 11 Apr 2012 20:46:25 +0000 (22:46 +0200)]
minimization in csa code is working now correctly
Cezary Czaplewski [Wed, 4 Apr 2012 09:10:17 +0000 (11:10 +0200)]
tag updated to v.3.1
Dawid Jagieła [Tue, 3 Apr 2012 13:58:42 +0000 (15:58 +0200)]
updated Changelog
Dawid Jagieła [Tue, 3 Apr 2012 13:47:19 +0000 (15:47 +0200)]
Added Changelog
Adam Liwo [Mon, 2 Apr 2012 12:31:28 +0000 (08:31 -0400)]
New files added
Adam Liwo [Mon, 2 Apr 2012 12:29:33 +0000 (08:29 -0400)]
Makefiles for specific compilers and force fields created
Adam Liwo [Thu, 29 Mar 2012 13:20:38 +0000 (09:20 -0400)]
Added example files (1L2Y)
Adam Liwo [Thu, 29 Mar 2012 13:15:50 +0000 (09:15 -0400)]
Example input files for 1L2Y added
Adam Liwo [Thu, 29 Mar 2012 13:01:13 +0000 (09:01 -0400)]
Unnecessary object files removed
Adam Liwo [Thu, 29 Mar 2012 12:50:23 +0000 (08:50 -0400)]
Makefile_single_gfortran_oldparm corrected to include new directory structure
Cezary Czaplewski [Wed, 28 Mar 2012 22:33:41 +0000 (00:33 +0200)]
path for executable corrected
Cezary Czaplewski [Wed, 28 Mar 2012 22:17:43 +0000 (00:17 +0200)]
compilation of new CSA version
Cezary Czaplewski [Wed, 28 Mar 2012 21:55:24 +0000 (23:55 +0200)]
new files for tmscore and reminimization
Cezary Czaplewski [Wed, 28 Mar 2012 21:53:42 +0000 (23:53 +0200)]
cleaning - unecessary files deleted
tmscore has been added to CSA as alternative of angular difference
reminimization is working in CSA version
Cezary Czaplewski [Wed, 28 Mar 2012 21:39:50 +0000 (23:39 +0200)]
final changes to remove CSA from MD version of the code
new executable
Cezary Czaplewski [Wed, 28 Mar 2012 21:36:06 +0000 (23:36 +0200)]
removal of CSA from MD version of code
backup *~ files deleted
other minor changes in the code
Cezary Czaplewski [Wed, 28 Mar 2012 21:06:45 +0000 (23:06 +0200)]
old unecessary files are deleted
Adam Liwo [Wed, 21 Mar 2012 13:08:53 +0000 (14:08 +0100)]
xdrf2pdb-M.F: corrected order of reading
Adam Liwo [Wed, 21 Mar 2012 13:06:31 +0000 (14:06 +0100)]
plik1 deleted by Adam
Dawid Jagieła [Wed, 21 Mar 2012 08:41:55 +0000 (09:41 +0100)]
dodalem pusty plik
Dawid Jagieła [Sat, 25 Feb 2012 12:55:23 +0000 (13:55 +0100)]
added source code